methyl (2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanoate

• ChemBase ID: 291232
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: O=C(OC)[C@@H](NC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)OC
• InChI: InChI=1S/C12H15NO4/c1-16-11(14)10(13-12(15)17-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)/t10-/m0/s1
• InChIKey: JIHFRPSFLTXYEP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanoate
• Synonyms: (S)-Methyl 2-((methoxycarbonyl)amino)-3-phenylpropanoate

Database IDs

• CAS Number: 41844-71-7
• PubChem SID: 180676763
• PubChem CID: 10609905

CALCULATED PROPERTIES

• Acid pKa: 13.325703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6616468
• LogD (pH = 7.4): 1.6616464
• Log P: 1.6616468
• Molar Refractivity: 60.9528 cm^3
• Polarizability: 24.078398 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%